tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate

C41H66N4O8 — CID 67852737

IUPACtert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N(C(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C41H66N4O8/c1-12-26(4)34(43-36(48)27(5)45(29-18-14-13-15-19-29)39(51)53-41(9,10)11)37(49)42-31(35(47)33(46)22-25(2)3)23-28-24-44(38(50)52-40(6,7)8)32-21-17-16-20-30(28)32/h16-17,20-21,24-27,29,31,33-35,46-47H,12-15,18-19,22-23H2,1-11H3,(H,42,49)(H,43,48)/t26-,27-,31-,33-,34-,35+/m0/s1
InChIKeyDYMIPSZHUTZVMY-FAKXOYHTSA-N
MW743.00 g/mol
LogP6.71
Rot. Bonds14

About tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate

tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate (PubChem CID 67852737) has the molecular formula C41H66N4O8 and a molecular weight of 743.00 g/mol. Its IUPAC name is tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate
PubChem CID67852737
Molecular FormulaC41H66N4O8
Molecular Weight743.00 g/mol
Exact Mass742.49
IUPAC Nametert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N(C(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C41H66N4O8/c1-12-26(4)34(43-36(48)27(5)45(29-18-14-13-15-19-29)39(51)53-41(9,10)11)37(49)42-31(35(47)33(46)22-25(2)3)23-28-24-44(38(50)52-40(6,7)8)32-21-17-16-20-30(28)32/h16-17,20-21,24-27,29,31,33-35,46-47H,12-15,18-19,22-23H2,1-11H3,(H,42,49)(H,43,48)/t26-,27-,31-,33-,34-,35+/m0/s1
InChIKeyDYMIPSZHUTZVMY-FAKXOYHTSA-N
XLogP6.71
TPSA159.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.00
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10456779
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175741934
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate
CID 70065140
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
3-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]indole-1-carboxylic acid
CID 56619053
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate (CID 67852737) is tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H](C)N(C(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate?
The InChIKey is DYMIPSZHUTZVMY-FAKXOYHTSA-N. The full InChI is InChI=1S/C41H66N4O8/c1-12-26(4)34(43-36(48)27(5)45(29-18-14-13-15-19-29)39(51)53-41(9,10)11)37(49)42-31(35(47)33(46)22-25(2)3)23-28-24-44(38(50)52-40(6,7)8)32-21-17-16-20-30(28)32/h16-17,20-21,24-27,29,31,33-35,46-47H,12-15,18-19,22-23H2,1-11H3,(H,42,49)(H,43,48)/t26-,27-,31-,33-,34-,35+/m0/s1.
What are the key properties of tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate?
tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate has a molecular weight of 743.00 g/mol, XLogP of 6.71, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate is sourced from PubChem (CID 67852737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).